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Abstract
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Here, the free energy of hydration of curcumin was calculated by thermodynamic integration method.
The curcumin–curcumin aggregation was studied by molecular dynamics simulation in the aqueous
mediaand in the presence of single-walled carbon nanotube (SWCNT). The value of 22.7 KJ · mol −1
was computed for hydration free energy of curcumin. This relatively high value implied a hydrophobic
nature for curcumin in a consistent manner with aggregated structures predicted by MD simulations.
The results of MD simulations also showed that the insertion of SWCNT into the curcumin-water
systems led to thedestruction of the curcumin–curcumin aggregates and formation of aggregated
structures between curcumin-SWCNT.
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